Molecular orbital study of optical rotation in a vitamin B6 enzyme
作者： C.Thomas Judd , Lloyd L. Ingraham
DOI: 10.1016/0022-5193(78)90359-4
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摘要: Abstract The active site of a vitamin B6 enzyme is modeled using semiempirical CNDO S molecular orbital calculation to compute rotational strengths for asymmetrically perturbed and inherently dissymmetric analogues. An alternative method computing the necessary one electron, two center integrals presented, representing them as sums residues in complex plane. results predict side coenzyme ring which Schiff base double bond holoenzyme must be twisted order produce observed circular dichroism spectra.
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